Material:

Fe(PS3)2

ID:

MMD-2423

Explore database:

Compounds with the same formula: Fe(PS3)2 (1 entry found)
Compounds with the same elements: Fe-P-S (3 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Fe(PS3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.8709

b (Å)

10.1695

c (Å)

7.0278

α (deg.)

90.000

β (deg.)

90.150

γ (deg.)

90.000

Volume (Å3)

419.583

Density (g/cm3)

2.455

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-172.9 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe(PS3)2

1 entry found

Compounds with the same elements: Fe-P-S

3 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in P-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.00 μB/cell

Averaged magnetic moment

0.22 μB/atom

Magnetic polarization, Js = μ0Ms

0.11 T (= 87.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2b 0.000000 0.673669 0.500000 1.66 . .
2 Fe 2b 0.500000 0.173669 0.500000 1.66 . .
3 P 4c 0.001097 0.000068 0.347421 0.00 . .
4 P 4c 0.998903 0.000068 0.652579 0.00 . .
5 P 4c 0.501097 0.500068 0.347421 0.00 . .
6 P 4c 0.498903 0.500068 0.652579 0.00 . .
7 S 4c 0.134985 0.819061 0.720737 0.03 . .
8 S 4c 0.865015 0.819061 0.279263 0.03 . .
9 S 4c 0.634985 0.319061 0.720737 0.03 . .
10 S 4c 0.365015 0.319061 0.279263 0.03 . .
11 S 4c 0.164052 0.520356 0.721577 -0.01 . .
12 S 4c 0.835948 0.520356 0.278423 -0.01 . .
13 S 4c 0.664052 0.020356 0.721577 -0.01 . .
14 S 4c 0.335948 0.020356 0.278423 -0.01 . .
15 S 4c 0.204003 0.157030 0.722119 0.03 . .
16 S 4c 0.795997 0.157030 0.277881 0.03 . .
17 S 4c 0.704003 0.657030 0.722119 0.03 . .
18 S 4c 0.295997 0.657030 0.277881 0.03 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 2b 2 Fe 2b 5.87 .
1 Fe 2b 3 P 4c 3.49 .
1 Fe 2b 4 P 4c 3.49 .
1 Fe 2b 5 P 4c 3.58 .
1 Fe 2b 6 P 4c 3.58 .
1 Fe 2b 7 S 4c 2.28 .
1 Fe 2b 8 S 4c 2.28 .
1 Fe 2b 9 S 4c 4.47 .
1 Fe 2b 10 S 4c 4.47 .
1 Fe 2b 11 S 4c 2.40 .
1 Fe 2b 12 S 4c 2.40 .
1 Fe 2b 13 S 4c 4.33 .
1 Fe 2b 14 S 4c 4.33 .
1 Fe 2b 15 S 4c 5.29 .
1 Fe 2b 16 S 4c 5.29 .
1 Fe 2b 17 S 4c 2.35 .
1 Fe 2b 18 S 4c 2.35 .
2 Fe 2b 3 P 4c 3.58 .
2 Fe 2b 4 P 4c 3.58 .
2 Fe 2b 5 P 4c 3.49 .
2 Fe 2b 6 P 4c 3.49 .
2 Fe 2b 7 S 4c 4.47 .
2 Fe 2b 8 S 4c 4.47 .
2 Fe 2b 9 S 4c 2.28 .
2 Fe 2b 10 S 4c 2.28 .
2 Fe 2b 11 S 4c 4.33 .
2 Fe 2b 12 S 4c 4.33 .
2 Fe 2b 13 S 4c 2.40 .
2 Fe 2b 14 S 4c 2.40 .
2 Fe 2b 15 S 4c 2.35 .
2 Fe 2b 16 S 4c 2.35 .
2 Fe 2b 17 S 4c 5.29 .
2 Fe 2b 18 S 4c 5.29 .
3 P 4c 4 P 4c 2.14 .
3 P 4c 5 P 4c 5.87 .
3 P 4c 6 P 4c 6.24 .
3 P 4c 7 S 4c 3.30 .
3 P 4c 8 S 4c 2.06 .
3 P 4c 9 S 4c 4.70 .
3 P 4c 10 S 4c 3.91 .
3 P 4c 11 S 4c 5.62 .
3 P 4c 12 S 4c 5.00 .
3 P 4c 13 S 4c 3.30 .
3 P 4c 14 S 4c 2.04 .
3 P 4c 15 S 4c 3.30 .
3 P 4c 16 S 4c 2.06 .
3 P 4c 17 S 4c 4.71 .
3 P 4c 18 S 4c 3.93 .
4 P 4c 5 P 4c 6.24 .
4 P 4c 6 P 4c 5.87 .
4 P 4c 7 S 4c 2.06 .
4 P 4c 8 S 4c 3.30 .
4 P 4c 9 S 4c 3.91 .
4 P 4c 10 S 4c 4.70 .
4 P 4c 11 S 4c 5.00 .
4 P 4c 12 S 4c 5.62 .
4 P 4c 13 S 4c 2.04 .
4 P 4c 14 S 4c 3.30 .
4 P 4c 15 S 4c 2.06 .
4 P 4c 16 S 4c 3.30 .
4 P 4c 17 S 4c 3.93 .
4 P 4c 18 S 4c 4.71 .
5 P 4c 6 P 4c 2.14 .
5 P 4c 7 S 4c 4.70 .
5 P 4c 8 S 4c 3.91 .
5 P 4c 9 S 4c 3.30 .
5 P 4c 10 S 4c 2.06 .
5 P 4c 11 S 4c 3.30 .
5 P 4c 12 S 4c 2.04 .
5 P 4c 13 S 4c 5.62 .
5 P 4c 14 S 4c 5.00 .
5 P 4c 15 S 4c 4.71 .
5 P 4c 16 S 4c 3.93 .
5 P 4c 17 S 4c 3.30 .
5 P 4c 18 S 4c 2.06 .
6 P 4c 7 S 4c 3.91 .
6 P 4c 8 S 4c 4.70 .
6 P 4c 9 S 4c 2.06 .
6 P 4c 10 S 4c 3.30 .
6 P 4c 11 S 4c 2.04 .
6 P 4c 12 S 4c 3.30 .
6 P 4c 13 S 4c 5.00 .
6 P 4c 14 S 4c 5.62 .
6 P 4c 15 S 4c 3.93 .
6 P 4c 16 S 4c 4.71 .
6 P 4c 17 S 4c 2.06 .
6 P 4c 18 S 4c 3.30 .
7 S 4c 8 S 4c 3.48 .
7 S 4c 9 S 4c 5.87 .
7 S 4c 10 S 4c 6.11 .
7 S 4c 11 S 4c 3.04 .
7 S 4c 12 S 4c 4.68 .
7 S 4c 13 S 4c 3.44 .
7 S 4c 14 S 4c 3.91 .
7 S 4c 15 S 4c 3.46 .
7 S 4c 16 S 4c 5.04 .
7 S 4c 17 S 4c 3.02 .
7 S 4c 18 S 4c 3.65 .
8 S 4c 9 S 4c 6.11 .
8 S 4c 10 S 4c 5.87 .
8 S 4c 11 S 4c 4.68 .
8 S 4c 12 S 4c 3.04 .
8 S 4c 13 S 4c 3.91 .
8 S 4c 14 S 4c 3.44 .
8 S 4c 15 S 4c 5.04 .
8 S 4c 16 S 4c 3.46 .
8 S 4c 17 S 4c 3.65 .
8 S 4c 18 S 4c 3.02 .
9 S 4c 10 S 4c 3.48 .
9 S 4c 11 S 4c 3.44 .
9 S 4c 12 S 4c 3.91 .
9 S 4c 13 S 4c 3.04 .
9 S 4c 14 S 4c 4.68 .
9 S 4c 15 S 4c 3.02 .
9 S 4c 16 S 4c 3.65 .
9 S 4c 17 S 4c 3.46 .
9 S 4c 18 S 4c 5.04 .
10 S 4c 11 S 4c 3.91 .
10 S 4c 12 S 4c 3.44 .
10 S 4c 13 S 4c 4.68 .
10 S 4c 14 S 4c 3.04 .
10 S 4c 15 S 4c 3.65 .
10 S 4c 16 S 4c 3.02 .
10 S 4c 17 S 4c 5.04 .
10 S 4c 18 S 4c 3.46 .
11 S 4c 12 S 4c 3.66 .
11 S 4c 13 S 4c 5.87 .
11 S 4c 14 S 4c 6.05 .
11 S 4c 15 S 4c 3.70 .
11 S 4c 16 S 4c 5.29 .
11 S 4c 17 S 4c 3.04 .
11 S 4c 18 S 4c 3.50 .
12 S 4c 13 S 4c 6.05 .
12 S 4c 14 S 4c 5.87 .
12 S 4c 15 S 4c 5.29 .
12 S 4c 16 S 4c 3.70 .
12 S 4c 17 S 4c 3.50 .
12 S 4c 18 S 4c 3.04 .
13 S 4c 14 S 4c 3.66 .
13 S 4c 15 S 4c 3.04 .
13 S 4c 16 S 4c 3.50 .
13 S 4c 17 S 4c 3.70 .
13 S 4c 18 S 4c 5.29 .
14 S 4c 15 S 4c 3.50 .
14 S 4c 16 S 4c 3.04 .
14 S 4c 17 S 4c 5.29 .
14 S 4c 18 S 4c 3.70 .
15 S 4c 16 S 4c 3.93 .
15 S 4c 17 S 4c 5.87 .
15 S 4c 18 S 4c 5.99 .
16 S 4c 17 S 4c 5.99 .
16 S 4c 18 S 4c 5.87 .
17 S 4c 18 S 4c 3.93 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-753614
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